ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

751748

Analogs

8064059

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-bromophenoxy)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine 4-(4-bromophenoxy)-5,6,7,8-tetra…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.16	-2.03	-5.86	0	3	0	35	361.264	2	↓ MOL2 SDF SMILES Flexibase

751874

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-1-(2-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl)pyrazole-4-carbonitrile 5-amino-1-(2-methyl-5,6,7,8-tetr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.12	-0.59	-9.27	2	6	0	93	310.386	1	↓ MOL2 SDF SMILES Flexibase

751906

Analogs

4194956

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-chloro-2-methyl-phenoxy)-N-[(6R)-6-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl 2-(4-chloro-2-methyl-phenoxy)-N-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.74	-0.26	-16.53	1	5	0	64	401.919	4	↓ MOL2 SDF SMILES Flexibase

751907

Analogs

4194956

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-chloro-2-methyl-phenoxy)-N-[(6S)-6-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl 2-(4-chloro-2-methyl-phenoxy)-N-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.74	-0.33	-16.64	1	5	0	64	401.919	4	↓ MOL2 SDF SMILES Flexibase

751982

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,4-dichlorophenoxy)-N-(5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl)acetamide 2-(2,4-dichlorophenoxy)-N-(5,6,7…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.74	-1.19	-19.91	1	5	0	64	408.31	4	↓ MOL2 SDF SMILES Flexibase

5561429

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,5-dimethylpyrazol-1-yl)-N-(tetrahydrofuran-2-ylmethyl)BLAHamine (3,5-dimethylpyrazol-1-yl)-N-(te…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.74	-1.88	-13.28	1	6	0	64	383.521	4	↓ MOL2 SDF SMILES Flexibase

5561432

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,5-dimethylpyrazol-1-yl)-N-(tetrahydrofuran-2-ylmethyl)BLAHamine (3,5-dimethylpyrazol-1-yl)-N-(te…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.74	-1.85	-12.89	1	6	0	64	383.521	4	↓ MOL2 SDF SMILES Flexibase

5561707

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(3,5-dimethylpyrazol-1-yl)BLAHyl]-N,N-diethyl-ethane-1,2-diamine N'-[(3,5-dimethylpyrazol-1-yl)BL…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.15	0.2	-44.05	2	6	1	60	399.588	7	↓ MOL2 SDF SMILES Flexibase

5561799

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,5-dimethylpyrazol-1-yl)-(4-methyl-1-piperidyl)-BLAH (3,5-dimethylpyrazol-1-yl)-(4-me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.76	0.32	-11.23	0	5	0	46	381.549	2	↓ MOL2 SDF SMILES Flexibase

5561900

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-methoxy-1H-indol-3-yl)methyleneamino]BLAHamine N-[(5-methoxy-1H-indol-3-yl)meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.07	-2.01	-20.18	2	6	0	75	377.473	4	↓ MOL2 SDF SMILES Flexibase

5562263

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,5-dimethylpyrazol-1-yl)-N-(3-methoxypropyl)BLAHamine (3,5-dimethylpyrazol-1-yl)-N-(3-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.62	-1.03	-12.67	1	6	0	64	371.51	6	↓ MOL2 SDF SMILES Flexibase

5562688

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,5-dimethylpyrazol-1-yl)-morpholino-BLAH (3,5-dimethylpyrazol-1-yl)-morph…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.46	-1.14	-12.65	0	6	0	56	369.494	2	↓ MOL2 SDF SMILES Flexibase

6728087

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(methyl-methylsulfanyl-BLAHyl)oxy-1-phenyl-ethanone 2-(methyl-methylsulfanyl-BLAHyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.75	-1.32	-11.26	0	4	0	52	384.526	5	↓ MOL2 SDF SMILES Flexibase

6728090

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(methyl-methylsulfanyl-BLAHyl)oxy-1-phenyl-ethanone 2-(methyl-methylsulfanyl-BLAHyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.75	-1.32	-11.28	0	4	0	52	384.526	5	↓ MOL2 SDF SMILES Flexibase

6728500

Analogs

4833585

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-methyl-BLAH [4-[(4-methoxyphenyl)methyl]pipe…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.27	-0.63	-49.37	1	5	1	42	409.579	4	↓ MOL2 SDF SMILES Flexibase

6728502

Analogs

4833585

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-methyl-BLAH [4-[(4-methoxyphenyl)methyl]pipe…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.27	-0.69	-50.05	1	5	1	42	409.579	4	↓ MOL2 SDF SMILES Flexibase

52899569

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-(2-thienylmethyl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine 4-chloro-2-(2-thienylmethyl)-5,6…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.24	9.39	-6.38	0	2	0	26	320.87	2	↓ MOL2 SDF SMILES Flexibase

52901173

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(2-thienylmethyl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl]hydrazine [2-(2-thienylmethyl)-5,6,7,8-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.80	7.97	-9.69	3	4	0	64	316.455	3	↓ MOL2 SDF SMILES Flexibase

35892646

Analogs

35892648
35892816
35892818
35892830
35892832

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(7R)-7-methyl-2-propyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl]morpholine 4-[(7R)-7-methyl-2-propyl-5,6,7,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.18	9.73	-6.36	0	4	0	38	331.485	3	↓ MOL2 SDF SMILES Flexibase

35892648

Analogs

35892816
35892818
35892830
35892832
35892646

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(7S)-7-methyl-2-propyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl]morpholine 4-[(7S)-7-methyl-2-propyl-5,6,7,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.18	9.71	-6.37	0	4	0	38	331.485	3	↓ MOL2 SDF SMILES Flexibase

35892660

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-4-thiomorpholino-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine 2-methyl-4-thiomorpholino-5,6,7,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.17	9.91	-6.77	0	3	0	29	305.472	1	↓ MOL2 SDF SMILES Flexibase

35892668

Analogs

35892670

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-methyl-2-phenethyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine (7R)-7-methyl-2-phenethyl-4-pyrr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.67	14.56	-7.61	0	3	0	29	377.557	4	↓ MOL2 SDF SMILES Flexibase

35892670

Analogs

35892668

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-methyl-2-phenethyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine (7S)-7-methyl-2-phenethyl-4-pyrr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.67	14.42	-7.68	0	3	0	29	377.557	4	↓ MOL2 SDF SMILES Flexibase

35892672

Analogs

35892673

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(7R)-7-methyl-2-phenethyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl]morpholine 4-[(7R)-7-methyl-2-phenethyl-5,6…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.11	12.74	-6.98	0	4	0	38	393.556	4	↓ MOL2 SDF SMILES Flexibase

35892673

Analogs

35892672

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(7S)-7-methyl-2-phenethyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl]morpholine 4-[(7S)-7-methyl-2-phenethyl-5,6…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.11	12.74	-6.93	0	4	0	38	393.556	4	↓ MOL2 SDF SMILES Flexibase

35892675

Analogs

35892677
35892820
35892822

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-2-phenethyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d (7R)-4-(3,4-dihydro-1H-isoquinol…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.65	17.33	-7.52	0	3	0	29	439.628	4	↓ MOL2 SDF SMILES Flexibase

35892677

Analogs

35892820
35892822
35892675

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-2-phenethyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d (7S)-4-(3,4-dihydro-1H-isoquinol…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.65	17.32	-7.47	0	3	0	29	439.628	4	↓ MOL2 SDF SMILES Flexibase

35892679

Analogs

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Popular Name: 2-ethyl-4-(1-piperidyl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine 2-ethyl-4-(1-piperidyl)-5,6,7,8-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.27	10.75	-6.94	0	3	0	29	301.459	2	↓ MOL2 SDF SMILES Flexibase

35892681

Analogs

35892731

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine 2-ethyl-4-pyrrolidin-1-yl-5,6,7,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.76	10.14	-7.77	0	3	0	29	287.432	2	↓ MOL2 SDF SMILES Flexibase

35892683

Analogs

35892733

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-ethyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl)morpholine 4-(2-ethyl-5,6,7,8-tetrahydroben…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.21	8.35	-6.94	0	4	0	38	303.431	2	↓ MOL2 SDF SMILES Flexibase

35892685

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N,2-triethyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-amine N,N,2-triethyl-5,6,7,8-tetrahydr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.11	10.21	-7.49	0	3	0	29	289.448	4	↓ MOL2 SDF SMILES Flexibase

35892687

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.37	12.3	-11.23	0	5	0	55	373.522	5	↓ MOL2 SDF SMILES Flexibase

35892689

Analogs

8063320
8063321
8063918
8063921
8063922

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethyl-N-(2-furylmethyl)-N-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-amine 2-ethyl-N-(2-furylmethyl)-N-meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.01	10.89	-10.38	0	4	0	42	327.453	4	↓ MOL2 SDF SMILES Flexibase

35892692

Analogs

35552869

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine 2-ethyl-4-[4-(4-fluorophenyl)pip…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.11	12.87	-8.12	0	4	0	32	396.535	3	↓ MOL2 SDF SMILES Flexibase

35892693

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-cyclohexyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine 2-cyclohexyl-4-pyrrolidin-1-yl-5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.09	12.63	-7.33	0	3	0	29	341.524	2	↓ MOL2 SDF SMILES Flexibase

35892695

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.03	12.86	-8.74	0	6	0	59	428.602	4	↓ MOL2 SDF SMILES Flexibase

35892698

Analogs

35552798
35847980

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-allylpiperazin-1-yl)-2-cyclohexyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine 4-(4-allylpiperazin-1-yl)-2-cycl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.23	14.3	-42.43	1	4	1	33	397.612	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.23	12.05	-5.85	0	4	0	32	396.604	4	↓ MOL2 SDF SMILES Flexibase

35892701

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[4-(2-cyclohexyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]mor 4-[2-[4-(2-cyclohexyl-5,6,7,8-te…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.46	12.2	-48.58	1	6	1	46	470.707	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.46	9.97	-7.56	0	6	0	45	469.699	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.46	12.25	-43.41	1	6	1	46	470.707	5	↓ MOL2 SDF SMILES Flexibase

35892703

Analogs

35892704
35892725
35892777
35892779
35892780

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-methylpropyl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine 2-[(1R)-1-methylpropyl]-4-pyrrol…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.59	11.37	-7.56	0	3	0	29	315.486	3	↓ MOL2 SDF SMILES Flexibase

35892704

Analogs

35892725
35892777
35892779
35892780
35892782

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-methylpropyl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine 2-[(1S)-1-methylpropyl]-4-pyrrol…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.59	11.37	-7.5	0	3	0	29	315.486	3	↓ MOL2 SDF SMILES Flexibase

35892706

Analogs

35892707
35892726
35848772

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(1R)-1-methylpropyl]-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl]morpholine 4-[2-[(1R)-1-methylpropyl]-5,6,7…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.03	9.58	-6.68	0	4	0	38	331.485	3	↓ MOL2 SDF SMILES Flexibase

35892707

Analogs

35892726
35848772
35892706

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(1S)-1-methylpropyl]-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl]morpholine 4-[2-[(1S)-1-methylpropyl]-5,6,7…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.03	9.58	-6.71	0	4	0	38	331.485	3	↓ MOL2 SDF SMILES Flexibase

35892709

Analogs

35892711
35848774
35552904
35552908
35552911

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.20	13.52	-10.97	0	5	0	55	401.576	6	↓ MOL2 SDF SMILES Flexibase

35892711

Analogs

35848774
35892709
35552904
35552908
35552911

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.20	13.52	-11.05	0	5	0	55	401.576	6	↓ MOL2 SDF SMILES Flexibase

35892716

Analogs

35892718
35892801
35892803
35848782
35848784

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.20	13.49	-8.64	0	5	0	55	401.576	6	↓ MOL2 SDF SMILES Flexibase

35892718

Analogs

35892801
35892803
35848782
35848784
35892716

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.20	13.49	-8.74	0	5	0	55	401.576	6	↓ MOL2 SDF SMILES Flexibase

35892720

Analogs

35892722
35524649
8063918

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-furylmethyl)-N-methyl-2-[(1R)-1-methylpropyl]-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin- N-(2-furylmethyl)-N-methyl-2-[(1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.84	12.12	-10.2	0	4	0	42	355.507	5	↓ MOL2 SDF SMILES Flexibase

35892722

Analogs

35524649
8063918
35892720

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-furylmethyl)-N-methyl-2-[(1S)-1-methylpropyl]-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin- N-(2-furylmethyl)-N-methyl-2-[(1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.84	12.12	-10.17	0	4	0	42	355.507	5	↓ MOL2 SDF SMILES Flexibase

35892723

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-isopropyl-4-(1-piperidyl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine 2-isopropyl-4-(1-piperidyl)-5,6,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.75	11.33	-6.85	0	3	0	29	315.486	2	↓ MOL2 SDF SMILES Flexibase

35892725

Analogs

35892703
35892704

Draw Identity 99% 90% 80% 70%

Popular Name: 2-isopropyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine 2-isopropyl-4-pyrrolidin-1-yl-5,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.25	10.72	-7.62	0	3	0	29	301.459	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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Structural Results Found: (before additional filtering)

SQL Query Was

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